13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C22H28N6S — CID 19573439

IUPAC13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCC(C)(C)C1CCc2c(sc3ncn4nc(CCn5cc(C)cn5)nc4c23)C1
InChIInChI=1S/C22H28N6S/c1-5-22(3,4)15-6-7-16-17(10-15)29-21-19(16)20-25-18(26-28(20)13-23-21)8-9-27-12-14(2)11-24-27/h11-13,15H,5-10H2,1-4H3
InChIKeyMCZNIJXQIXDQQT-UHFFFAOYSA-N
MW408.58 g/mol
LogP4.63
Rot. Bonds5

About 13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 19573439) has the molecular formula C22H28N6S and a molecular weight of 408.58 g/mol. Its IUPAC name is 13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID19573439
Molecular FormulaC22H28N6S
Molecular Weight408.58 g/mol
Exact Mass408.21
IUPAC Name13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCC(C)(C)C1CCc2c(sc3ncn4nc(CCn5cc(C)cn5)nc4c23)C1
InChIInChI=1S/C22H28N6S/c1-5-22(3,4)15-6-7-16-17(10-15)29-21-19(16)20-25-18(26-28(20)13-23-21)8-9-27-12-14(2)11-24-27/h11-13,15H,5-10H2,1-4H3
InChIKeyMCZNIJXQIXDQQT-UHFFFAOYSA-N
XLogP4.63
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Related Compounds

4-[2-(4-chloropyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573452
13-(2-methylbutan-2-yl)-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573451
4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 17022192
13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573462
13-(2-methylbutan-2-yl)-4-[1-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573449
4-[1-(4-bromopyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573487
(13S)-13-ethyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 51391908
1-ethyl-5-[(13R)-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]pyrazol-4-amine
CID 51391683
1-ethyl-5-[13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]pyrazol-4-amine
CID 4862977
4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573457
4-(4-chloro-1H-pyrazol-5-yl)-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573446
(13R)-13-tert-butyl-4-[(4-methylphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2002516

Frequently Asked Questions

What is the IUPAC name of 13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 19573439) is 13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CCC(C)(C)C1CCc2c(sc3ncn4nc(CCn5cc(C)cn5)nc4c23)C1.
What is the InChIKey of 13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is MCZNIJXQIXDQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6S/c1-5-22(3,4)15-6-7-16-17(10-15)29-21-19(16)20-25-18(26-28(20)13-23-21)8-9-27-12-14(2)11-24-27/h11-13,15H,5-10H2,1-4H3.
What are the key properties of 13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 408.58 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 19573439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).